Structure database (LMSD)

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LM IDLMST01040248
Common Nameα-Spinasterol
Systematic Name14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0ω{2,
7}.0ω{11,15}]heptadec-9-en-5-ol
Synonyms-
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 29:2;O
PubChem CID5315190
KEGG IDC08840
HMDB IDHMDB0033873
InChIKeyJZVFJDZBLUFKCA-CMDGGOBGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+
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SMILES
C12C(C)(CCC3C1=CCC1CC(O)CCC13C)C(C(/C=C/C(C(C)C)CC)C)CC2
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.09Molar
Refractivity
128.63